5-chloro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1H-pyrimidin-6-one

C11H14ClN3O2 — CID 136979809

IUPAC5-chloro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CC3CCC(O)C3C2)c1Cl
InChIInChI=1S/C11H14ClN3O2/c12-9-10(13-5-14-11(9)17)15-3-6-1-2-8(16)7(6)4-15/h5-8,16H,1-4H2,(H,13,14,17)
InChIKeyNIGHNEMGZLWVMB-UHFFFAOYSA-N
MW255.70 g/mol
LogP0.63
Rot. Bonds1

About 5-chloro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1H-pyrimidin-6-one

5-chloro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1H-pyrimidin-6-one (PubChem CID 136979809) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.70 g/mol. Its IUPAC name is 5-chloro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1H-pyrimidin-6-one
PubChem CID136979809
Molecular FormulaC11H14ClN3O2
Molecular Weight255.70 g/mol
Exact Mass255.08
IUPAC Name5-chloro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CC3CCC(O)C3C2)c1Cl
InChIInChI=1S/C11H14ClN3O2/c12-9-10(13-5-14-11(9)17)15-3-6-1-2-8(16)7(6)4-15/h5-8,16H,1-4H2,(H,13,14,17)
InChIKeyNIGHNEMGZLWVMB-UHFFFAOYSA-N
XLogP0.63
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-1H-pyrimidin-6-one
CID 136979092
4-(3-azabicyclo[3.3.1]nonan-3-yl)-5-chloro-1H-pyrimidin-6-one
CID 137001460
5-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136979644
5-chloro-4-piperidin-1-yl-1H-pyrimidin-6-one
CID 137008987
5-chloro-4-[(3R)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one
CID 136879306
4-(3-acetylpiperidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136973289
5-chloro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-1H-pyrimidin-6-one
CID 136981221
4-(3-amino-4-methylpiperidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136978257
5-chloro-4-(3-piperidin-1-ylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 137009591
4-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 137012740
5-chloro-4-(4-piperidin-1-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 137009232
2-[2-(methylamino)-7H-purin-6-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
CID 114786070

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1H-pyrimidin-6-one (CID 136979809) is 5-chloro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CC3CCC(O)C3C2)c1Cl.
What is the InChIKey of 5-chloro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1H-pyrimidin-6-one?
The InChIKey is NIGHNEMGZLWVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c12-9-10(13-5-14-11(9)17)15-3-6-1-2-8(16)7(6)4-15/h5-8,16H,1-4H2,(H,13,14,17).
What are the key properties of 5-chloro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1H-pyrimidin-6-one?
5-chloro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1H-pyrimidin-6-one has a molecular weight of 255.70 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136979809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).